(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde

C33H44N4O6 — CID 140631177

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde (PubChem CID 140631177) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde
• PubChem CID: 140631177
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CC3(CCCc4nc5ccc(OC)cc5nc4O2)CC3)[C@@H]1C=O
• InChI: InChI=1S/C33H44N4O6/c1-6-21-25(18-38)37-17-27(21)42-29-23(34-22-10-9-20(41-5)15-24(22)35-29)8-7-11-33(12-13-33)16-19-14-26(19)43-31(40)36-28(30(37)39)32(2,3)4/h9-10,15,18-19,21,25-28H,6-8,11-14,16-17H2,1-5H3,(H,36,40)/t19-,21-,25+,26+,27-,28+/m0/s1
• InChIKey: YINPJMRUWSQVNP-ZXDRHCKQSA-N
• XLogP: 4.86
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde (CID 140631177) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CC3(CCCc4nc5ccc(OC)cc5nc4O2)CC3)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde?

The InChIKey is YINPJMRUWSQVNP-ZXDRHCKQSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-6-21-25(18-38)37-17-27(21)42-29-23(34-22-10-9-20(41-5)15-24(22)35-29)8-7-11-33(12-13-33)16-19-14-26(19)43-31(40)36-28(30(37)39)32(2,3)4/h9-10,15,18-19,21,25-28H,6-8,11-14,16-17H2,1-5H3,(H,36,40)/t19-,21-,25+,26+,27-,28+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde has a molecular weight of 592.74 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-methoxy-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-16,1'-cyclopropane]-27-carbaldehyde is sourced from PubChem (CID 140631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).